CID 33220

Benzoic acid, 3,3'-(pimeloyldiimino)bis(5-(butyramidomethyl)-2,4,6-triiodo-

Structural Information

Molecular Formula
C31H34I6N4O8
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C31H34I6N4O8/c1-3-8-16(42)38-12-14-22(32)20(30(46)47)26(36)28(24(14)34)40-18(44)10-6-5-7-11-19(45)41-29-25(35)15(13-39-17(43)9-4-2)23(33)21(27(29)37)31(48)49/h3-13H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)
InChIKey
CSEUCNSOUPZKGZ-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[[7-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-7-oxoheptanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1351.6646 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.6719 279.4
[M+Na]+ 1374.6538 279.8
[M+NH4]+ 1369.6984 279.5
[M+K]+ 1390.6278 279.8
[M-H]- 1350.6573 279.6
[M+Na-2H]- 1372.6393 279.4
[M]+ 1351.6641 279.5
[M]- 1351.6651 279.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.